[4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid

C24H24FN3O4S3 — CID 23725225

About [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid

[4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid (PubChem CID 23725225) has the molecular formula C24H24FN3O4S3 and a molecular weight of 533.67 g/mol. Its IUPAC name is [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid.

Molecular Properties

• Compound Name: [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid
• PubChem CID: 23725225
• Molecular Formula: C24H24FN3O4S3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.09
• IUPAC Name: [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid
• SMILES: CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=S(C)(=O)c3ccccc3)c2)s1.CS(=O)(=O)O
• InChI: InChI=1S/C23H20FN3OS2.CH4O3S/c1-3-21-26-22(16-9-11-18(24)12-10-16)23(29-21)17-13-14-25-20(15-17)27-30(2,28)19-7-5-4-6-8-19;1-5(2,3)4/h4-15H,3H2,1-2H3;1H3,(H,2,3,4)
• InChIKey: ZNXSCKMMFGBYFP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 109.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid?

The IUPAC name of [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid (CID 23725225) is [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid.

What is the SMILES notation for [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid?

The canonical SMILES for [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid is CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=S(C)(=O)c3ccccc3)c2)s1.CS(=O)(=O)O.

What is the InChIKey of [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid?

The InChIKey is ZNXSCKMMFGBYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS2.CH4O3S/c1-3-21-26-22(16-9-11-18(24)12-10-16)23(29-21)17-13-14-25-20(15-17)27-30(2,28)19-7-5-4-6-8-19;1-5(2,3)4/h4-15H,3H2,1-2H3;1H3,(H,2,3,4).

What are the key properties of [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid?

[4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid has a molecular weight of 533.67 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2-pyridinyl]imino-methyl-oxo-phenyl-λ6-sulfane;methanesulfonic acid is sourced from PubChem (CID 23725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).